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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSn3(P3O10)2 by Materials Project

LiSn3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.61 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.18–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn3 by Materials Project

LiSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Sn atoms to form LiSn12 cuboctahedra that share corners with four equivalent LiSn12 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with sixteen equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with eight equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and eight Sn atoms to form distorted SnLi4Sn8 cuboctahedra that share corners with twelve equivalent SnLi4Sn8 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with eight equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with ten equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗